methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

C11H9ClO2S — CID 4154210

IUPACmethyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C11H9ClO2S/c1-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14-2/h3-5H,1-2H3
InChIKeyMGACFENQJJMRFI-UHFFFAOYSA-N
MW240.71 g/mol
LogP3.65
Rot. Bonds1

About methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (PubChem CID 4154210) has the molecular formula C11H9ClO2S and a molecular weight of 240.71 g/mol. Its IUPAC name is methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
PubChem CID4154210
Molecular FormulaC11H9ClO2S
Molecular Weight240.71 g/mol
Exact Mass240.00
IUPAC Namemethyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C11H9ClO2S/c1-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14-2/h3-5H,1-2H3
InChIKeyMGACFENQJJMRFI-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (CID 4154210) is methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(C)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is MGACFENQJJMRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2S/c1-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14-2/h3-5H,1-2H3.
What are the key properties of methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 240.71 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4154210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).